err in atmrot...procedure fails

Posted on : October 21, 2008 (Tue) 15:40:23

by Dariusz Chrobak

Dear Prof. Akai,

I was trying to calculate simple perovskite structure of Pb(Bi)Ti(Fe)O3 using the following input file:

go data_pbtio3/pbtio3 st 7.37,1.05,1.0,90.0,90.0,90.0,
0.001 0.7 sra vwn mag init
update 2 150 0.02
3
PbBi 2 0 0.0 2 82 60
83 40
TiFe 2 0 0.0 2 22 60
26 40
O 1 0 0.0 2 8 100
5
0.000 0.000 0.000 PbBi
0.500 0.500 0.500 TiFe
0.500 0.000 0.500 O
0.000 0.500 0.500 O
0.500 0.500 0.000 O

However, it was impossible due to error just after specx started:

...
atoms in the unit cell
position= 0.00000000 0.00000000 0.00000000 type=PbBi
position= 0.50000000 0.50000000 0.50000000 type=TiFe
position= 0.50000000 0.00000000 0.50000000 type=O
position= 0.00000000 0.50000000 0.50000000 type=O
position= 0.50000000 0.50000000 0.00000000 type=O

***msg in spmain...new ew, ez generated
ew= 0.34996 ez= 0.55000

preta= 0.27754 eta= 0.27754
***err in atmrot...procedure fails

Could you help me how to solve that problem?

With best regards,

Dariusz Chrobak